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Related Concept Videos

Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

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Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
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Protein-protein Interfaces02:04

Protein-protein Interfaces

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Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
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Related Experiment Video

Updated: Jan 17, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
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Exploring SARS-CoV‑2 Spike RBD Pockets as Targets for Generic Drugs: A Combined Computational, Biophysical, and

Javier García-Marín1, Clara Francés-Gómez2, Alicia Forcada-Nadal3,4

  • 1Centro de Investigaciones Biológicas Margarita Salas (CIB), CSIC, 28040 Madrid, Spain.

ACS Omega
|September 15, 2025
PubMed
Summary

Researchers identified fingolimod as a promising generic drug to block SARS-CoV-2 entry. This antiviral drug shows potential for treating COVID-19, especially for patients with resistance or reduced treatment efficacy.

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Engineering Antiviral Agents via Surface Plasmon Resonance
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Engineering Antiviral Agents via Surface Plasmon Resonance
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Area of Science:

  • Virology
  • Drug Discovery
  • Computational Biology

Background:

  • COVID-19, caused by SARS-CoV-2, led to a global pandemic with significant health and economic consequences.
  • While RNA vaccines are available, there's a critical need for antiviral drugs to combat drug resistance and treatment limitations.
  • Drug repurposing offers a rapid strategy for identifying accessible antiviral candidates.

Purpose of the Study:

  • To computationally identify druggable pockets in the SARS-CoV-2 Spike S protein's RBD.
  • To screen for generic drugs that can block viral entry.
  • To evaluate potential antiviral candidates against various SARS-CoV-2 variants.

Main Methods:

  • Exhaustive computational study of the Spike S protein's RBD.
  • Computational screening and biophysical studies of RBD and Spike protein variants (Wuhan-Hu-1, Omicron BA.1).
  • In vitro antiviral assays against SARS-CoV-2 (Wuhan-Hu-1, Delta, Omicron BA.1).

Main Results:

  • Identified generic drugs with SARS-CoV-2 S protein binding properties and antiviral activity.
  • Fingolimod demonstrated significant in vitro antiviral activity against multiple SARS-CoV-2 variants.
  • Atomic/molecular level analysis elucidated fingolimod's mechanism of action.

Conclusions:

  • Fingolimod shows the most promising profile for a potential SARS-CoV-2 antiviral treatment.
  • Computational and in vitro approaches are effective in identifying repurposed antiviral drugs.
  • Targeting the Spike protein's RBD is a viable strategy for developing new COVID-19 therapies.